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BAY-179
ID: ALA4538849
Max Phase: Preclinical
Molecular Formula: C23H23N5OS
Molecular Weight: 417.54
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C1=CC2NC(CN3CCC(c4nc(-c5cc6ccccc6o5)cs4)CC3)=NC2N=C1
Standard InChI: InChI=1S/C23H23N5OS/c1-2-6-19-16(4-1)12-20(29-19)18-14-30-23(26-18)15-7-10-28(11-8-15)13-21-25-17-5-3-9-24-22(17)27-21/h1-6,9,12,14-15,17,22H,7-8,10-11,13H2,(H,25,27)
Standard InChI Key: DYUTWRFEEOPXMN-UHFFFAOYSA-N
Associated Targets(Human)
MKN-1 175 Activities
LS174T 446 Activities
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BG-1 cell line 20 Activities
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Caco-2 12174 Activities
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SK-MEL-28 48833 Activities
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RKO 1376 Activities
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LOX IMVI 44321 Activities
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NADH-ubiquinone oxidoreductase 49 kDa subunit 6 Activities
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Alpha-2c adrenergic receptor 4876 Activities
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Serotonin 1b (5-HT1b) receptor 2801 Activities
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Alpha-1a adrenergic receptor 8359 Activities
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Alpha-1b adrenergic receptor 2912 Activities
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Alpha-1d adrenergic receptor 4171 Activities
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Alpha-2a adrenergic receptor 9450 Activities
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Alpha-2b adrenergic receptor 4412 Activities
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Dopamine D2 receptor 23596 Activities
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Delta opioid receptor 15096 Activities
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Muscarinic acetylcholine receptor M1 12690 Activities
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Muscarinic acetylcholine receptor M3 7750 Activities
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Muscarinic acetylcholine receptor M4 6041 Activities
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Muscarinic acetylcholine receptor M5 4677 Activities
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Serotonin 1a (5-HT1a) receptor 14969 Activities
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Serotonin 1d (5-HT1d) receptor 2897 Activities
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Serotonin 1e (5-HT1e) receptor 696 Activities
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Serotonin 2a (5-HT2a) receptor 14758 Activities
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Serotonin 7 (5-HT7) receptor 5576 Activities
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Muscarinic acetylcholine receptor M2 10671 Activities
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Dopamine D1 receptor 9720 Activities
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Dopamine D3 receptor 14368 Activities
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Dopamine D5 receptor 1597 Activities
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Serotonin 2c (5-HT2c) receptor 11471 Activities
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Serotonin 5a (5-HT5a) receptor 1433 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Dopamine transporter 10535 Activities
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Histamine H1 receptor 7573 Activities
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Histamine H2 receptor 5428 Activities
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Histamine H3 receptor 10389 Activities
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Norepinephrine transporter 10102 Activities
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Serotonin transporter 12625 Activities
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Dopamine D4 receptor 7907 Activities
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Histamine H4 receptor 3997 Activities
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Kappa opioid receptor 16155 Activities
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Mu opioid receptor 19785 Activities
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Beta-1 adrenergic receptor 6630 Activities
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Beta-3 adrenergic receptor 5850 Activities
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Sigma opioid receptor 6358 Activities
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Sigma intracellular receptor 2 973 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Serotonin 6 (5-HT6) receptor 9749 Activities
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Serotonin 3a (5-HT3a) receptor 3366 Activities
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Associated Targets(non-human)
GABA-A receptor; anion channel 5731 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 417.54 | Molecular Weight (Monoisotopic): 417.1623 | AlogP: 4.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 66.02 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.45 | CX LogP: 2.87 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.69 | Np Likeness Score: -0.51 |
References
| 1. SGC Frankfurt. (2021) Data for DCP probe BAY-179, [10.6019/CHEMBL4507313] |
Source
Source(1):